MMsINC Database Search


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MMsINC code: MMs01333292

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccccc1COc1ccc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C17H13FN2O2/c18-16-4-2-1-3-13(16)11-22-15-7-5-12(6-8-15)9-14(10-19)17(20)21/h1-9H,11H2,(H2,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3279 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.64304	SlogP: 3.06338	Reactive groups: 1

Topological Properties
Globularity: 0.00956179	Sterimol/B1: 2.82711	Sterimol/B2: 2.91726	Sterimol/B3: 3.50438
Sterimol/B4: 5.19344	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 530.266	Positive charged surface: 279.144	Negative charged surface: 251.123	Volume: 274.375
Hydrophobic surface: 367.484	Hydrophilic surface: 162.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.